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Characterization of (H2O)n- clusters using model potential approaches

Su, Xiaoge (2014) Characterization of (H2O)n- clusters using model potential approaches. Master's Thesis, University of Pittsburgh. (Unpublished)

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(H2O)n- clusters have attracted considerable interest since their discovery. Experimentally, three kinds of isomers of (H2O)n- have been identified, but the relationship between the cluster size and the distribution of the excess electron is unknown. The pathways for conversion of the surface- to cavity-bound electron are also controversial. In this thesis, molecular dynamics simulations are applied using a (H2O)n- model introduced by the Jordan group.
It is found that for (H2O)6−, the tweezers structure rapidly evolves to the more stable AA structure, however for book structure the energy barrier is much higher and formation of the AA isomer is not observed on the picosecond time scale.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kenneth Djordan@pitt.eduJORDAN
Committee MemberCoalson, Rob Dcoalson@pitt.eduCOALSON
Committee MemberHutchison, Geoffreygeoffh@pitt.eduGEOFFH
Date: 28 January 2014
Date Type: Publication
Defense Date: 2 November 2013
Approval Date: 28 January 2014
Submission Date: 20 November 2013
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 49
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: water clusters, molecular dynamics, model potential
Date Deposited: 28 Jan 2014 15:23
Last Modified: 15 Nov 2016 14:15

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